[Wien] ERROR: negative position in rstruc. Please report

[Yundi Quan]

Hi, I also got the same error message. I will follow Prof. Blaha's advice by
replacing rstruct.f file. I have never encountered such an error before.
Changing rstruct.f file would not change the result of my other
calculations, would it?


Yundi


ERROR: negative position in rstruc. Please report
0.000u 0.000s 0:00.05 0.0% 0+0k 0+0io 0pf+0w



On Fri, Oct 7, 2011 at 12:11 AM, Peter Blaha
<pblaha at theochem.tuwien.ac.at>wrote:

> When I run the xsymmtery on PdCoO2 I get the following error.
>>
>> */ERROR: negative position in rstruc. Please report/*
>>
>> In another post a replacement file for rstruct.f/was/ provided by Prof.
>> Blaha.
>>
>>
>> Could you please advise me which option to choose? Also after replacing
>> the file/line I only have to remake the symmetry executable, is that right?
>>
>
> Replace the file. Type
> make
> cp symmetry ..
>
> and change into your case directory and rerun x symmetry
>
> --
>
>                                      P.Blaha
> ------------------------------**------------------------------**
> --------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
> Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/**
> theochem/ <http://info.tuwien.ac.at/theochem/>
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